3-amino-5-hydroxy-6-[[8-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)diazenyl]quinolin-5-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

C26H18N8O8S2 — CID 135962561

IUPAC3-amino-5-hydroxy-6-[[8-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)diazenyl]quinolin-5-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
SMILESNc1cc2c(O)c(/N=N/c3ccc(/N=N/c4ccc5[nH]c(=O)[nH]c5c4)c4ncccc34)c(SOOO)cc2cc1S(=O)(=O)O
InChIInChI=1S/C26H18N8O8S2/c27-16-11-15-12(9-22(16)44(38,39)40)8-21(43-42-41-37)24(25(15)35)34-32-17-5-6-19(23-14(17)2-1-7-28-23)33-31-13-3-4-18-20(10-13)30-26(36)29-18/h1-11,35,37H,27H2,(H2,29,30,36)(H,38,39,40)/b33-31+,34-32+
InChIKeyNQQNJORPLAHQFB-FMWAKIAMSA-N
MW634.61 g/mol
LogP6.35
Rot. Bonds8

About 3-amino-5-hydroxy-6-[[8-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)diazenyl]quinolin-5-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

3-amino-5-hydroxy-6-[[8-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)diazenyl]quinolin-5-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (PubChem CID 135962561) has the molecular formula C26H18N8O8S2 and a molecular weight of 634.61 g/mol. Its IUPAC name is 3-amino-5-hydroxy-6-[[8-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)diazenyl]quinolin-5-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name3-amino-5-hydroxy-6-[[8-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)diazenyl]quinolin-5-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
PubChem CID135962561
Molecular FormulaC26H18N8O8S2
Molecular Weight634.61 g/mol
Exact Mass634.07
IUPAC Name3-amino-5-hydroxy-6-[[8-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)diazenyl]quinolin-5-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
SMILESNc1cc2c(O)c(/N=N/c3ccc(/N=N/c4ccc5[nH]c(=O)[nH]c5c4)c4ncccc34)c(SOOO)cc2cc1S(=O)(=O)O
InChIInChI=1S/C26H18N8O8S2/c27-16-11-15-12(9-22(16)44(38,39)40)8-21(43-42-41-37)24(25(15)35)34-32-17-5-6-19(23-14(17)2-1-7-28-23)33-31-13-3-4-18-20(10-13)30-26(36)29-18/h1-11,35,37H,27H2,(H2,29,30,36)(H,38,39,40)/b33-31+,34-32+
InChIKeyNQQNJORPLAHQFB-FMWAKIAMSA-N
XLogP6.35
TPSA250.29 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500634.61
LogP ≤ 56.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-hydroxy-6-[[8-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)diazenyl]quinolin-5-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
The IUPAC name of 3-amino-5-hydroxy-6-[[8-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)diazenyl]quinolin-5-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (CID 135962561) is 3-amino-5-hydroxy-6-[[8-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)diazenyl]quinolin-5-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.
What is the SMILES notation for 3-amino-5-hydroxy-6-[[8-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)diazenyl]quinolin-5-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
The canonical SMILES for 3-amino-5-hydroxy-6-[[8-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)diazenyl]quinolin-5-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is Nc1cc2c(O)c(/N=N/c3ccc(/N=N/c4ccc5[nH]c(=O)[nH]c5c4)c4ncccc34)c(SOOO)cc2cc1S(=O)(=O)O.
What is the InChIKey of 3-amino-5-hydroxy-6-[[8-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)diazenyl]quinolin-5-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
The InChIKey is NQQNJORPLAHQFB-FMWAKIAMSA-N. The full InChI is InChI=1S/C26H18N8O8S2/c27-16-11-15-12(9-22(16)44(38,39)40)8-21(43-42-41-37)24(25(15)35)34-32-17-5-6-19(23-14(17)2-1-7-28-23)33-31-13-3-4-18-20(10-13)30-26(36)29-18/h1-11,35,37H,27H2,(H2,29,30,36)(H,38,39,40)/b33-31+,34-32+.
What are the key properties of 3-amino-5-hydroxy-6-[[8-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)diazenyl]quinolin-5-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
3-amino-5-hydroxy-6-[[8-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)diazenyl]quinolin-5-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid has a molecular weight of 634.61 g/mol, XLogP of 6.35, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-hydroxy-6-[[8-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)diazenyl]quinolin-5-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 135962561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).